2-bromo-3-[[(3R)-piperidin-3-yl]methyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole

C14H25BrN2 — CID 176569917

IUPAC2-bromo-3-[[(3R)-piperidin-3-yl]methyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole
SMILESBrC1NC2CCCCC2C1C[C@H]1CCCNC1
InChIInChI=1S/C14H25BrN2/c15-14-12(8-10-4-3-7-16-9-10)11-5-1-2-6-13(11)17-14/h10-14,16-17H,1-9H2/t10-,11?,12?,13?,14?/m1/s1
InChIKeyBAVKQDJCMZWJJP-ZGCIAEMCSA-N
MW301.27 g/mol
LogP2.88
Rot. Bonds2

About 2-bromo-3-[[(3R)-piperidin-3-yl]methyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole

2-bromo-3-[[(3R)-piperidin-3-yl]methyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole (PubChem CID 176569917) has the molecular formula C14H25BrN2 and a molecular weight of 301.27 g/mol. Its IUPAC name is 2-bromo-3-[[(3R)-piperidin-3-yl]methyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole.

Molecular Properties

Compound Name2-bromo-3-[[(3R)-piperidin-3-yl]methyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole
PubChem CID176569917
Molecular FormulaC14H25BrN2
Molecular Weight301.27 g/mol
Exact Mass300.12
IUPAC Name2-bromo-3-[[(3R)-piperidin-3-yl]methyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole
SMILESBrC1NC2CCCCC2C1C[C@H]1CCCNC1
InChIInChI=1S/C14H25BrN2/c15-14-12(8-10-4-3-7-16-9-10)11-5-1-2-6-13(11)17-14/h10-14,16-17H,1-9H2/t10-,11?,12?,13?,14?/m1/s1
InChIKeyBAVKQDJCMZWJJP-ZGCIAEMCSA-N
XLogP2.88
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.27
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-3-[[(3R)-piperidin-3-yl]methyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole?
The IUPAC name of 2-bromo-3-[[(3R)-piperidin-3-yl]methyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole (CID 176569917) is 2-bromo-3-[[(3R)-piperidin-3-yl]methyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole.
What is the SMILES notation for 2-bromo-3-[[(3R)-piperidin-3-yl]methyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole?
The canonical SMILES for 2-bromo-3-[[(3R)-piperidin-3-yl]methyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole is BrC1NC2CCCCC2C1C[C@H]1CCCNC1.
What is the InChIKey of 2-bromo-3-[[(3R)-piperidin-3-yl]methyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole?
The InChIKey is BAVKQDJCMZWJJP-ZGCIAEMCSA-N. The full InChI is InChI=1S/C14H25BrN2/c15-14-12(8-10-4-3-7-16-9-10)11-5-1-2-6-13(11)17-14/h10-14,16-17H,1-9H2/t10-,11?,12?,13?,14?/m1/s1.
What are the key properties of 2-bromo-3-[[(3R)-piperidin-3-yl]methyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole?
2-bromo-3-[[(3R)-piperidin-3-yl]methyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole has a molecular weight of 301.27 g/mol, XLogP of 2.88, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-3-[[(3R)-piperidin-3-yl]methyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole is sourced from PubChem (CID 176569917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).